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CHEMDIV-ZINC00086035

 MMsINC code: MMs00831613
Type: Neutral
Formula: C19H23N3O
SMILES:   OC(CN1CCNCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H23N3O/c23-15(13-21-11-9-20-10-12-21)14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-8,15,20,23H,9-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.0266  SlogP: 2.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832222  Sterimol/B1: 2.93423  Sterimol/B2: 3.09929  Sterimol/B3: 4.48437
  Sterimol/B4: 8.76544  Sterimol/L: 14.8711 
 
 Surface and Volume Properties
  Accessible surface: 566.78  Positive charged surface: 389.708  Negative charged surface: 165.925  Volume: 316.5
  Hydrophobic surface: 505.506  Hydrophilic surface: 61.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00831614
CHEMDIV-ZINC00086035